SCS-C002267

4-(2-hydroxyethoxy)-3-methoxybenzoic acid

Pathway: Shikimates and Phenylpropanoids Superclass: Phenolic acids (C6-C1) Class: Simple phenolic acids

Chemical Structure

Structure of 4-(2-hydroxyethoxy)-3-methoxybenzoic acid

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3D conformers are computationally generated from SMILES by RDKit for visualization and download; they are not experimental crystal or NMR structures.

Download: SDF SMILES

Source Information

actinomycete (actinomycete No.H75-11)

Kingdom Bacillati Phylum Actinomycetota Class Actinomycetes Order NA Family NA Genus NA Species NA

Zhanjiang Mangrove

Chinese Journal of Marine Drugs, 2011, 30(2), 1-6.

Drug-likeness (Lipinski Ro5)

Molecular Weight

212.2 Da

Threshold ≤ 500

ALogP

0.76

Threshold ≤ 5

H-Bond Donors

Threshold ≤ 5

H-Bond Acceptors

Threshold ≤ 10

Passes Lipinski Rule of Five — drug-like candidate

Chemical Properties

Molecular Formula:

C10H12O5

Molecular Weight:

212.2000 Da

SMILES:

COc1cc(C(=O)O)ccc1OCCO

InChIKey:

                        HKGSNBHTDBKLBU-UHFFFAOYSA-N
                        
                    

InChI:

InChI=1S/C10H12O5/c1-14-9-6-7(10(12)13)2-3-8(9)15-5-4-11/h2-3,6,11H,4-5H2,1H3,(H,12,13)

Calculated Properties

ALogP:

0.764 lipophilicity

TPSA:

75.99 Å² polar surface area

H-Bond Donors:

H-Bond Acceptors:

Rotatable Bonds:

Ring Count:

1 (1 aromatic)

Chiral Centers:

Fsp³:

0.3000 fraction sp³ carbon

Database Information

Compound ID:

SCS-C002267

NPClassifier Pathway:

Shikimates and Phenylpropanoids

NPClassifier Superclass:

Phenolic acids (C6-C1)

NPClassifier Class:

Simple phenolic acids

Glycoside:

NPClassifier Status:

Classified

External Links:

General chemistry

PubChem ChemSpider ChEMBL

Natural product databases

COCONUT NP Atlas

Biological Activity Data

No bioactivity data available for this compound.

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